4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol

C41H56O4 — CID 135247770

IUPAC4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
SMILESC=C(CO)CCOc1cc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)CC4)cc3)cc2CC)ccc1OCCOC
InChIInChI=1S/C41H56O4/c1-5-7-8-9-10-11-32-12-14-34(15-13-32)35-16-18-36(19-17-35)37-20-22-39(33(6-2)28-37)38-21-23-40(45-27-26-43-4)41(29-38)44-25-24-31(3)30-42/h16-23,28-29,32,34,42H,3,5-15,24-27,30H2,1-2,4H3
InChIKeyAIVWUEUFMIFXDA-UHFFFAOYSA-N
MW612.89 g/mol
LogP10.56
Rot. Bonds19

About 4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol

4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol (PubChem CID 135247770) has the molecular formula C41H56O4 and a molecular weight of 612.89 g/mol. Its IUPAC name is 4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol.

Molecular Properties

Compound Name4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
PubChem CID135247770
Molecular FormulaC41H56O4
Molecular Weight612.89 g/mol
Exact Mass612.42
IUPAC Name4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
SMILESC=C(CO)CCOc1cc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)CC4)cc3)cc2CC)ccc1OCCOC
InChIInChI=1S/C41H56O4/c1-5-7-8-9-10-11-32-12-14-34(15-13-32)35-16-18-36(19-17-35)37-20-22-39(33(6-2)28-37)38-21-23-40(45-27-26-43-4)41(29-38)44-25-24-31(3)30-42/h16-23,28-29,32,34,42H,3,5-15,24-27,30H2,1-2,4H3
InChIKeyAIVWUEUFMIFXDA-UHFFFAOYSA-N
XLogP10.56
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol with MolForge

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Related Compounds

4-[3-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 142281782
4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
[5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate
CID 142282110
2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 126701622
N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide
CID 135214961
4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247773
[4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 135164178
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
[2-[[4-[2-ethyl-4-(4-heptylcyclohexyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate;[2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate;[2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate
CID 159044696
2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134244334

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol?
The IUPAC name of 4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol (CID 135247770) is 4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol.
What is the SMILES notation for 4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol?
The canonical SMILES for 4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol is C=C(CO)CCOc1cc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)CC4)cc3)cc2CC)ccc1OCCOC.
What is the InChIKey of 4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol?
The InChIKey is AIVWUEUFMIFXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56O4/c1-5-7-8-9-10-11-32-12-14-34(15-13-32)35-16-18-36(19-17-35)37-20-22-39(33(6-2)28-37)38-21-23-40(45-27-26-43-4)41(29-38)44-25-24-31(3)30-42/h16-23,28-29,32,34,42H,3,5-15,24-27,30H2,1-2,4H3.
What are the key properties of 4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol?
4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol has a molecular weight of 612.89 g/mol, XLogP of 10.56, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol is sourced from PubChem (CID 135247770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).